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All results from a given calculation for HOF (Hypofluorous acid)

using model chemistry: MP2=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-175.357763
Energy at 298.15K 
HF Energy-174.808715
Nuclear repulsion energy33.737680
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3783 3783 45.69 53.45 0.16 0.28
2 A' 1406 1406 65.62 2.58 0.38 0.55
3 A' 985 985 1.64 7.22 0.16 0.28

Unscaled Zero Point Vibrational Energy (zpe) 3087.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3087.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/daug-cc-pVTZ
ABC
19.65068 0.91352 0.87294

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 0.704 0.000
H2 -0.905 0.840 0.000
F3 0.053 -0.719 0.000

Atom - Atom Distances (Å)
  O1 H2 F3
O10.96761.4238
H20.96761.8299
F31.42381.8299

picture of Hypofluorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 F3 98.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability